N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C13H16ClN7O — CID 120865123

IUPACN-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccccc2-n2cnnn2)n1.Cl
InChIInChI=1S/C13H15N7O.ClH/c1-9(14-2)7-12-16-13(21-17-12)10-5-3-4-6-11(10)20-8-15-18-19-20;/h3-6,8-9,14H,7H2,1-2H3;1H
InChIKeyKADFKMYKJQEUOP-UHFFFAOYSA-N
MW321.77 g/mol
LogP1.28
Rot. Bonds5

About N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 120865123) has the molecular formula C13H16ClN7O and a molecular weight of 321.77 g/mol. Its IUPAC name is N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID120865123
Molecular FormulaC13H16ClN7O
Molecular Weight321.77 g/mol
Exact Mass321.11
IUPAC NameN-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2ccccc2-n2cnnn2)n1.Cl
InChIInChI=1S/C13H15N7O.ClH/c1-9(14-2)7-12-16-13(21-17-12)10-5-3-4-6-11(10)20-8-15-18-19-20;/h3-6,8-9,14H,7H2,1-2H3;1H
InChIKeyKADFKMYKJQEUOP-UHFFFAOYSA-N
XLogP1.28
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-1-[5-[3-(tetrazol-1-yl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120865132
N-methyl-1-[5-(1-methyl-5-phenylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868941
N-methyl-1-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867072
N-methyl-1-[5-(2-methyl-6-phenyl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120865067
1-[5-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867655
N-methyl-1-[5-[2-(1,2,4-triazol-1-ylmethyl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867699
N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867452
1-[5-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867148
N-methyl-1-[5-(4-methyl-1H-pyrrol-3-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 137076810
1-[5-(1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120869161
1-[5-[1-(2-fluorophenyl)-5-(trifluoromethyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867063
N-methyl-1-[5-[1-(5-phenyltetrazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867772

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 120865123) is N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2ccccc2-n2cnnn2)n1.Cl.
What is the InChIKey of N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is KADFKMYKJQEUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7O.ClH/c1-9(14-2)7-12-16-13(21-17-12)10-5-3-4-6-11(10)20-8-15-18-19-20;/h3-6,8-9,14H,7H2,1-2H3;1H.
What are the key properties of N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 321.77 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[2-(tetrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120865123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).